HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pna21 (33) | 30.706 | 10.224 | 9.167 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 30.189 | 9.952 | 8.873 | 90.00 | 90.00 | 90.00 | -1820.187 eV | 1.26% | Download CIF |
| MACE-OFF | Pna21 (33) | 30.084 | 9.996 | 8.840 | 90.00 | 90.00 | 90.00 | -183952.264 kJ/mol | 1.30% | Download CIF |
| UMA Best | Pna21 (33) | 30.648 | 10.164 | 9.112 | 90.00 | 90.00 | 90.00 | -1809.488 eV | 0.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 29.857 | 10.054 | 8.828 | 90.00 | 90.00 | 90.00 | -1820.105 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 29.760 | 10.154 | 8.921 | 90.00 | 90.00 | 90.00 | -183952.227 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Pna21 (33) | 29.978 | 10.281 | 9.029 | 90.00 | 90.00 | 90.00 | -1809.438 eV | 0.74% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.